1,1,1,3,3,3-hexafluoropropan-2-yl 2-[18-[1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-oxo-3-phenylpropan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetrakis[4-[3-(prop-2-enoylamino)cyclohexyl]oxyphenoxy]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-3-phenylpropanoate

C108H94F12N6O20 — CID 166049080

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 2-[18-[1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-oxo-3-phenylpropan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetrakis[4-[3-(prop-2-enoylamino)cyclohexyl]oxyphenoxy]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-3-phenylpropanoate
SMILESC=CC(=O)NC1CCCC(Oc2ccc(Oc3cc4c5c(cc(Oc6ccc(OC7CCCC(NC(=O)C=C)C7)cc6)c6c7c(Oc8ccc(OC9CCCC(NC(=O)C=C)C9)cc8)cc8c9c(cc(Oc%10ccc(OC%11CCCC(NC(=O)C=C)C%11)cc%10)c(c3c56)c97)C(=O)N(C(Cc3ccccc3)C(=O)OC(C(F)(F)F)C(F)(F)F)C8=O)C(=O)N(C(Cc3ccccc3)C(=O)OC(C(F)(F)F)C(F)(F)F)C4=O)cc2)C1
InChIInChI=1S/C108H94F12N6O20/c1-5-85(127)121-59-23-15-27-71(49-59)137-63-31-39-67(40-32-63)141-81-53-75-89-76(98(132)125(97(75)131)79(47-57-19-11-9-12-20-57)101(135)145-103(105(109,110)111)106(112,113)114)55-83(143-69-43-35-65(36-44-69)139-73-29-17-25-61(51-73)123-87(129)7-3)93-94-84(144-70-45-37-66(38-46-70)140-74-30-18-26-62(52-74)124-88(130)8-4)56-78-90-77(99(133)126(100(78)134)80(48-58-21-13-10-14-22-58)102(136)146-104(107(115,116)117)108(118,119)120)54-82(92(96(90)94)91(81)95(89)93)142-68-41-33-64(34-42-68)138-72-28-16-24-60(50-72)122-86(128)6-2/h5-14,19-22,31-46,53-56,59-62,71-74,79-80,103-104H,1-4,15-18,23-30,47-52H2,(H,121,127)(H,122,128)(H,123,129)(H,124,130)
InChIKeyCVWNCGWQUBZHQI-UHFFFAOYSA-N
MW2023.94 g/mol
LogP21.36
Rot. Bonds34

About 1,1,1,3,3,3-hexafluoropropan-2-yl 2-[18-[1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-oxo-3-phenylpropan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetrakis[4-[3-(prop-2-enoylamino)cyclohexyl]oxyphenoxy]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-3-phenylpropanoate

1,1,1,3,3,3-hexafluoropropan-2-yl 2-[18-[1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-oxo-3-phenylpropan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetrakis[4-[3-(prop-2-enoylamino)cyclohexyl]oxyphenoxy]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-3-phenylpropanoate (PubChem CID 166049080) has the molecular formula C108H94F12N6O20 and a molecular weight of 2023.94 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 2-[18-[1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-oxo-3-phenylpropan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetrakis[4-[3-(prop-2-enoylamino)cyclohexyl]oxyphenoxy]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-3-phenylpropanoate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 2-[18-[1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-oxo-3-phenylpropan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetrakis[4-[3-(prop-2-enoylamino)cyclohexyl]oxyphenoxy]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-3-phenylpropanoate
PubChem CID166049080
Molecular FormulaC108H94F12N6O20
Molecular Weight2023.94 g/mol
Exact Mass2022.63
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 2-[18-[1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-oxo-3-phenylpropan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetrakis[4-[3-(prop-2-enoylamino)cyclohexyl]oxyphenoxy]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-3-phenylpropanoate
SMILESC=CC(=O)NC1CCCC(Oc2ccc(Oc3cc4c5c(cc(Oc6ccc(OC7CCCC(NC(=O)C=C)C7)cc6)c6c7c(Oc8ccc(OC9CCCC(NC(=O)C=C)C9)cc8)cc8c9c(cc(Oc%10ccc(OC%11CCCC(NC(=O)C=C)C%11)cc%10)c(c3c56)c97)C(=O)N(C(Cc3ccccc3)C(=O)OC(C(F)(F)F)C(F)(F)F)C8=O)C(=O)N(C(Cc3ccccc3)C(=O)OC(C(F)(F)F)C(F)(F)F)C4=O)cc2)C1
InChIInChI=1S/C108H94F12N6O20/c1-5-85(127)121-59-23-15-27-71(49-59)137-63-31-39-67(40-32-63)141-81-53-75-89-76(98(132)125(97(75)131)79(47-57-19-11-9-12-20-57)101(135)145-103(105(109,110)111)106(112,113)114)55-83(143-69-43-35-65(36-44-69)139-73-29-17-25-61(51-73)123-87(129)7-3)93-94-84(144-70-45-37-66(38-46-70)140-74-30-18-26-62(52-74)124-88(130)8-4)56-78-90-77(99(133)126(100(78)134)80(48-58-21-13-10-14-22-58)102(136)146-104(107(115,116)117)108(118,119)120)54-82(92(96(90)94)91(81)95(89)93)142-68-41-33-64(34-42-68)138-72-28-16-24-60(50-72)122-86(128)6-2/h5-14,19-22,31-46,53-56,59-62,71-74,79-80,103-104H,1-4,15-18,23-30,47-52H2,(H,121,127)(H,122,128)(H,123,129)(H,124,130)
InChIKeyCVWNCGWQUBZHQI-UHFFFAOYSA-N
XLogP21.36
TPSA317.60 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds34
Heavy Atoms146
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002023.94
LogP ≤ 521.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 1,1,1,3,3,3-hexafluoropropan-2-yl 2-[18-[1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-oxo-3-phenylpropan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetrakis[4-[3-(prop-2-enoylamino)cyclohexyl]oxyphenoxy]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-3-phenylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 2-[18-[1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-oxo-3-phenylpropan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetrakis[4-[3-(prop-2-enoylamino)cyclohexyl]oxyphenoxy]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-3-phenylpropanoate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 2-[18-[1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-oxo-3-phenylpropan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetrakis[4-[3-(prop-2-enoylamino)cyclohexyl]oxyphenoxy]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-3-phenylpropanoate (CID 166049080) is 1,1,1,3,3,3-hexafluoropropan-2-yl 2-[18-[1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-oxo-3-phenylpropan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetrakis[4-[3-(prop-2-enoylamino)cyclohexyl]oxyphenoxy]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-3-phenylpropanoate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 2-[18-[1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-oxo-3-phenylpropan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetrakis[4-[3-(prop-2-enoylamino)cyclohexyl]oxyphenoxy]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-3-phenylpropanoate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 2-[18-[1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-oxo-3-phenylpropan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetrakis[4-[3-(prop-2-enoylamino)cyclohexyl]oxyphenoxy]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-3-phenylpropanoate is C=CC(=O)NC1CCCC(Oc2ccc(Oc3cc4c5c(cc(Oc6ccc(OC7CCCC(NC(=O)C=C)C7)cc6)c6c7c(Oc8ccc(OC9CCCC(NC(=O)C=C)C9)cc8)cc8c9c(cc(Oc%10ccc(OC%11CCCC(NC(=O)C=C)C%11)cc%10)c(c3c56)c97)C(=O)N(C(Cc3ccccc3)C(=O)OC(C(F)(F)F)C(F)(F)F)C8=O)C(=O)N(C(Cc3ccccc3)C(=O)OC(C(F)(F)F)C(F)(F)F)C4=O)cc2)C1.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 2-[18-[1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-oxo-3-phenylpropan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetrakis[4-[3-(prop-2-enoylamino)cyclohexyl]oxyphenoxy]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-3-phenylpropanoate?
The InChIKey is CVWNCGWQUBZHQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C108H94F12N6O20/c1-5-85(127)121-59-23-15-27-71(49-59)137-63-31-39-67(40-32-63)141-81-53-75-89-76(98(132)125(97(75)131)79(47-57-19-11-9-12-20-57)101(135)145-103(105(109,110)111)106(112,113)114)55-83(143-69-43-35-65(36-44-69)139-73-29-17-25-61(51-73)123-87(129)7-3)93-94-84(144-70-45-37-66(38-46-70)140-74-30-18-26-62(52-74)124-88(130)8-4)56-78-90-77(99(133)126(100(78)134)80(48-58-21-13-10-14-22-58)102(136)146-104(107(115,116)117)108(118,119)120)54-82(92(96(90)94)91(81)95(89)93)142-68-41-33-64(34-42-68)138-72-28-16-24-60(50-72)122-86(128)6-2/h5-14,19-22,31-46,53-56,59-62,71-74,79-80,103-104H,1-4,15-18,23-30,47-52H2,(H,121,127)(H,122,128)(H,123,129)(H,124,130).
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 2-[18-[1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-oxo-3-phenylpropan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetrakis[4-[3-(prop-2-enoylamino)cyclohexyl]oxyphenoxy]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-3-phenylpropanoate?
1,1,1,3,3,3-hexafluoropropan-2-yl 2-[18-[1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-oxo-3-phenylpropan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetrakis[4-[3-(prop-2-enoylamino)cyclohexyl]oxyphenoxy]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-3-phenylpropanoate has a molecular weight of 2023.94 g/mol, XLogP of 21.36, 34 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoropropan-2-yl 2-[18-[1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-oxo-3-phenylpropan-2-yl]-6,8,17,19-tetraoxo-11,14,22,26-tetrakis[4-[3-(prop-2-enoylamino)cyclohexyl]oxyphenoxy]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaen-7-yl]-3-phenylpropanoate is sourced from PubChem (CID 166049080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).